formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide

C22H24N4O5S — CID 68942632

IUPACformic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3cc[nH]c3c2)CCN1c1ccc2c(c1)CNCC2.O=CO
InChIInChI=1S/C21H22N4O3S.CH2O2/c26-21-19(24-29(27,28)18-4-2-15-6-9-23-20(15)12-18)7-10-25(21)17-3-1-14-5-8-22-13-16(14)11-17;2-1-3/h1-4,6,9,11-12,19,22-24H,5,7-8,10,13H2;1H,(H,2,3)/t19-;/m0./s1
InChIKeyWMFFEMXIKIIHDP-FYZYNONXSA-N
MW456.52 g/mol
LogP1.60
Rot. Bonds4

About formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide

formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide (PubChem CID 68942632) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide.

Molecular Properties

Compound Nameformic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide
PubChem CID68942632
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Nameformic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3cc[nH]c3c2)CCN1c1ccc2c(c1)CNCC2.O=CO
InChIInChI=1S/C21H22N4O3S.CH2O2/c26-21-19(24-29(27,28)18-4-2-15-6-9-23-20(15)12-18)7-10-25(21)17-3-1-14-5-8-22-13-16(14)11-17;2-1-3/h1-4,6,9,11-12,19,22-24H,5,7-8,10,13H2;1H,(H,2,3)/t19-;/m0./s1
InChIKeyWMFFEMXIKIIHDP-FYZYNONXSA-N
XLogP1.60
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride
CID 69241877
3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride
CID 69244872
6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 11950082
6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 11950801
3,4-difluoro-N-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]benzenesulfonamide
CID 95101488
6-chloro-N-[1-[1-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 11569272
2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
CID 69242929
2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
CID 69014690
(3S)-3-hydroxy-1-(1H-indol-5-yl)pyrrolidin-2-one
CID 175732870
4-acetyl-N-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]benzenesulfonamide
CID 71838509
6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 11950604
N-[1-(4-fluoro-3-methylphenyl)-2-oxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 71838498

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide?
The IUPAC name of formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide (CID 68942632) is formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide.
What is the SMILES notation for formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide?
The canonical SMILES for formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2ccc3cc[nH]c3c2)CCN1c1ccc2c(c1)CNCC2.O=CO.
What is the InChIKey of formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide?
The InChIKey is WMFFEMXIKIIHDP-FYZYNONXSA-N. The full InChI is InChI=1S/C21H22N4O3S.CH2O2/c26-21-19(24-29(27,28)18-4-2-15-6-9-23-20(15)12-18)7-10-25(21)17-3-1-14-5-8-22-13-16(14)11-17;2-1-3/h1-4,6,9,11-12,19,22-24H,5,7-8,10,13H2;1H,(H,2,3)/t19-;/m0./s1.
What are the key properties of formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide?
formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide has a molecular weight of 456.52 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide is sourced from PubChem (CID 68942632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).